2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

C25H32N4O4 — CID 135875955

IUPAC2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3cc(OC)ccc3OC)CC2)c1O
InChIInChI=1S/C25H32N4O4/c1-4-6-19-7-5-8-20(25(19)31)16-26-27-24(30)18-29-13-11-28(12-14-29)17-21-15-22(32-2)9-10-23(21)33-3/h4-5,7-10,15-16,31H,1,6,11-14,17-18H2,2-3H3,(H,27,30)/b26-16+
InChIKeyNYFOEKCWVMOAJY-WGOQTCKBSA-N
MW452.56 g/mol
LogP2.41
Rot. Bonds10

About 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 135875955) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
PubChem CID135875955
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3cc(OC)ccc3OC)CC2)c1O
InChIInChI=1S/C25H32N4O4/c1-4-6-19-7-5-8-20(25(19)31)16-26-27-24(30)18-29-13-11-28(12-14-29)17-21-15-22(32-2)9-10-23(21)33-3/h4-5,7-10,15-16,31H,1,6,11-14,17-18H2,2-3H3,(H,27,30)/b26-16+
InChIKeyNYFOEKCWVMOAJY-WGOQTCKBSA-N
XLogP2.41
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 135875955) is 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3cc(OC)ccc3OC)CC2)c1O.
What is the InChIKey of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The InChIKey is NYFOEKCWVMOAJY-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-4-6-19-7-5-8-20(25(19)31)16-26-27-24(30)18-29-13-11-28(12-14-29)17-21-15-22(32-2)9-10-23(21)33-3/h4-5,7-10,15-16,31H,1,6,11-14,17-18H2,2-3H3,(H,27,30)/b26-16+.
What are the key properties of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 452.56 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135875955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).